MassBank Record: CE000091



 (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000091
RECORD_TITLE: (-)-Epicatechin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (2012.04.11)
AUTHORS: , Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: (-)-Epicatechin CH$COMPOUND_CLASS: Natural Product; Benzopyran CH$FORMULA: C15H14O6 CH$EXACT_MASS: 290.07904 CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 CH$LINK: PUBCHEM CID:72276 CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25 AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5 AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70eV AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500 AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 471.59 s AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 291.08632 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-022i-0940000000-d53939d1770d5d3d0eda PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 100.408119 1239.128906 13 113.015289 1180.515747 13 113.380035 1218.682251 13 114.678474 1282.884277 14 116.178246 1216.605591 13 116.590652 1270.864502 14 123.044128 79147.367188 860 130.747604 1103.866699 12 139.039139 91982.367188 999 140.780228 1167.970825 13 141.226562 1240.08728 13 147.044235 14092.703125 153 151.039001 20838.103516 226 165.054901 41874.371094 455 166.884872 1255.903442 14 169.049637 2116.013672 23 202.344345 954.838501 10 205.065842 2795.653076 30 207.064194 1259.046265 14 233.060272 26161.941406 284 235.076141 4670.375488 51 245.561874 1159.288452 13 249.076492 5692.62793 62 261.055298 29416.970703 319 263.071838 27638.662109 300 273.076508 30008.777344 326 297.301361 1066.807007 12 //